Theoretical Chemistry Accounts

, Volume 117, Issue 4, pp 483–489

Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the 4d elements Y–Cd

Authors

Regular Article

DOI: 10.1007/s00214-006-0174-5

Cite this article as:
Dyall, K.G. Theor Chem Acc (2007) 117: 483. doi:10.1007/s00214-006-0174-5

Abstract

Relativistic basis sets of double-zeta, triple-zeta, and quadruple-zeta quality have been optimized for the 4d elements Y–Cd. The basis sets include SCF exponents for the occupied spinors and for the 5p shell; exponents of correlating functions for the valence shell, the 4s and 4p shells, and the 3d shell; and exponents of functions for dipole polarization of the 4d shell. A finite nuclear size was used in all optimizations. Prescriptions are given for constructing contracted basis sets. The basis sets are available as an internet archive and from the Dirac program web site, http://dirac.chem.sdu.dk.

Keywords

Relativistic basis set4d ElementsGaussian functionsDouble zetaTriple zetaQuadruple zetaCorrelating functions

Copyright information

© Springer-Verlag 2006